First principles study of phosphorus and boron defects in Si-XII

ORAL

Abstract

We present a first-principles study of phosphorus and boron substitutional defects in Si-XII, a polytype of silicon in the R8 structure. Recent results from nanoindentation experiments reveal that this phase is semiconducting and has the interesting property that it can be doped n- and p-type at room temperature without an annealing step. We examine the formation energies of the B and P defects at the two distinct atomic sites in the R8 structure. We also calculate the thermodynamic transition levels of each defect in its relevant charge states.

*This work was supported by National Science Foundation Grant No. DMR10-1006184, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by the Lawrencium cluster at LBNL.

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Authors

  • Brad D. Malone

    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory

  • Marvin L. Cohen

    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • University of California Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory